[(1-cyano-1H-naphthalen-2-ylidene)amino] methanesulfonate

C12H10N2O3S — CID 54237188

IUPAC[(1-cyano-1H-naphthalen-2-ylidene)amino] methanesulfonate
SMILESCS(=O)(=O)ON=C1C=Cc2ccccc2C1C#N
InChIInChI=1S/C12H10N2O3S/c1-18(15,16)17-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-7,11H,1H3
InChIKeyQNJWGNHANLDZFW-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.65
Rot. Bonds2

About [(1-cyano-1H-naphthalen-2-ylidene)amino] methanesulfonate

[(1-cyano-1H-naphthalen-2-ylidene)amino] methanesulfonate (PubChem CID 54237188) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is [(1-cyano-1H-naphthalen-2-ylidene)amino] methanesulfonate.

Molecular Properties

Compound Name[(1-cyano-1H-naphthalen-2-ylidene)amino] methanesulfonate
PubChem CID54237188
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name[(1-cyano-1H-naphthalen-2-ylidene)amino] methanesulfonate
SMILESCS(=O)(=O)ON=C1C=Cc2ccccc2C1C#N
InChIInChI=1S/C12H10N2O3S/c1-18(15,16)17-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-7,11H,1H3
InChIKeyQNJWGNHANLDZFW-UHFFFAOYSA-N
XLogP1.65
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)methanesulfonamide
CID 134123539
[[4-[cyano-(2-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
CID 19594033
[[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 88579043
1-[(2E)-2-hydroxyimino-1H-naphthalen-1-yl]ethanone
CID 119088677
3-methyl-2-methylsulfonyl-1H-isoquinoline-1-carbonitrile
CID 134986906
tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate
CID 86230589
[(Z)-[(3Z)-3-[cyano-(2-methoxyphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 121406099
[(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 22184215
[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 122599444
2-(1H-inden-1-yl)propanedinitrile
CID 172799922
ethanol;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol
CID 67954177
[[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
CID 54454802

Frequently Asked Questions

What is the IUPAC name of [(1-cyano-1H-naphthalen-2-ylidene)amino] methanesulfonate?
The IUPAC name of [(1-cyano-1H-naphthalen-2-ylidene)amino] methanesulfonate (CID 54237188) is [(1-cyano-1H-naphthalen-2-ylidene)amino] methanesulfonate.
What is the SMILES notation for [(1-cyano-1H-naphthalen-2-ylidene)amino] methanesulfonate?
The canonical SMILES for [(1-cyano-1H-naphthalen-2-ylidene)amino] methanesulfonate is CS(=O)(=O)ON=C1C=Cc2ccccc2C1C#N.
What is the InChIKey of [(1-cyano-1H-naphthalen-2-ylidene)amino] methanesulfonate?
The InChIKey is QNJWGNHANLDZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c1-18(15,16)17-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-7,11H,1H3.
What are the key properties of [(1-cyano-1H-naphthalen-2-ylidene)amino] methanesulfonate?
[(1-cyano-1H-naphthalen-2-ylidene)amino] methanesulfonate has a molecular weight of 262.29 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-cyano-1H-naphthalen-2-ylidene)amino] methanesulfonate is sourced from PubChem (CID 54237188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).